Ab initio calculations including electron correlation, and mindo/3 calculations on the system C2H+ 7

Hans Joachim Köhler, Hans Lischka

Research output: Contribution to journalArticle

36 Scopus citations

Abstract

Ab initio SCF and CEPA PNO calculations have been performed together with MINDO/3 calculations on the system C2H+ 7. In agreement with experimental assignment, but in contradiction to MINDO/3 results, the ab initio methods show the CC protonated structure to be more stable than the CH protonated structure. The energy difference is 8.5 kcal/mol at the SCF level and 6.3 kcal/mol with inclusion of electron correlation. Additionally, ΔH0 300 for the reaction C2H+ s + H2 = C2H+ 7 and the proton affinity of ethane are computed.

Original languageEnglish
Pages (from-to)175-179
Number of pages5
JournalChemical Physics Letters
Volume58
Issue number2
DOIs
StatePublished - Sep 15 1978

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